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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C4H10O2 (1,3-Butanediol)

Other names
1,3-Butandiol; 1,3-Butanediol; 1,3-Butylene glycol; 1,3-Butylenglykol; 1,3-Dihydroxybutane; 1-Methyl-1,3-propanediol; β-Butylene glycol; Butane-1,3-diol; Methyltrimethylene glycol; beta-Butylene glycol;
INChI
InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   177  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity  152 
Nuclear Repulsion Energy   171  
HOMO-LUMO Energies HOMO energies   164  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  145  
Internal Coordinates bond lengths bond angles  145 
Products of moments of inertia moments of inertia  164 
Rotational Constants rotational constants  168 
Point Group  168 
Vibrations Vibrational Frequencies vibrations  164 
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1